REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dck_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.726 120.533 119.800 0.012 0.000 2.293 2 Q HA 0.710 5.005 4.340 -0.075 0.000 0.261 2 Q C -1.150 174.861 176.000 0.018 0.000 0.960 2 Q CA -0.703 55.107 55.803 0.013 0.000 0.882 2 Q CB 1.140 29.892 28.738 0.023 0.000 1.275 2 Q HN 0.415 nan 8.270 nan 0.000 0.445 3 I N 3.739 124.316 120.570 0.011 0.000 2.418 3 I HA 0.265 4.390 4.170 -0.075 0.000 0.287 3 I C 0.342 176.464 176.117 0.010 0.000 1.008 3 I CA -0.703 60.605 61.300 0.014 0.000 1.104 3 I CB 1.992 39.992 38.000 -0.001 0.000 1.264 3 I HN 0.736 nan 8.210 nan 0.000 0.438 4 T N 3.394 117.970 114.554 0.037 0.000 2.770 4 T HA 0.486 4.791 4.350 -0.075 0.000 0.281 4 T C 0.424 175.089 174.700 -0.057 0.000 0.981 4 T CA -0.473 61.631 62.100 0.006 0.000 0.955 4 T CB 1.194 70.150 68.868 0.146 0.000 1.060 4 T HN 0.491 nan 8.240 nan 0.000 0.531 5 L N -0.669 120.409 121.223 -0.242 0.000 3.122 5 L HA 0.341 4.636 4.340 -0.075 0.000 0.274 5 L C 1.123 177.828 176.870 -0.276 0.000 1.222 5 L CA -0.565 54.127 54.840 -0.246 0.000 1.028 5 L CB -0.104 41.793 42.059 -0.271 0.000 1.386 5 L HN 0.753 nan 8.230 nan 0.000 0.578 6 W N 1.083 122.375 121.300 -0.014 0.000 2.374 6 W HA -0.061 4.555 4.660 -0.073 0.000 0.288 6 W C 1.129 177.640 176.519 -0.014 0.000 1.218 6 W CA 0.557 57.894 57.345 -0.014 0.000 1.245 6 W CB 0.130 29.584 29.460 -0.010 0.000 1.126 6 W HN -0.014 nan 8.180 nan 0.000 0.545 7 K N -0.129 120.369 120.400 0.165 0.000 2.350 7 K HA 0.387 4.662 4.320 -0.075 0.000 0.241 7 K C -0.082 176.539 176.600 0.035 0.000 0.994 7 K CA -1.121 55.220 56.287 0.090 0.000 0.839 7 K CB 1.563 34.114 32.500 0.086 0.000 1.244 7 K HN -0.338 nan 8.250 nan 0.000 0.443 8 R N 2.048 122.559 120.500 0.019 0.000 2.538 8 R HA 0.010 4.305 4.340 -0.075 0.000 0.282 8 R C -1.947 174.354 176.300 0.001 0.000 1.009 8 R CA -0.946 55.153 56.100 -0.001 0.000 1.063 8 R CB -0.104 30.195 30.300 -0.002 0.000 0.945 8 R HN 0.291 nan 8.270 nan 0.000 0.414 9 P HA 0.053 nan 4.420 nan 0.000 0.230 9 P C -0.648 176.648 177.300 -0.007 0.000 1.791 9 P CA 0.238 63.332 63.100 -0.009 0.000 1.020 9 P CB 0.017 31.704 31.700 -0.021 0.000 1.977 10 L N 2.193 123.416 121.223 -0.000 0.000 2.326 10 L HA 0.456 4.752 4.340 -0.075 0.000 0.278 10 L C 0.875 177.747 176.870 0.002 0.000 1.092 10 L CA -0.719 54.120 54.840 -0.001 0.000 0.810 10 L CB 1.448 43.508 42.059 0.001 0.000 1.153 10 L HN 0.079 nan 8.230 nan 0.000 0.439 11 V N -0.643 119.272 119.914 0.001 0.000 3.130 11 V HA 0.603 4.679 4.120 -0.075 0.000 0.310 11 V C -0.157 175.939 176.094 0.005 0.000 1.158 11 V CA -0.635 61.668 62.300 0.005 0.000 1.029 11 V CB 1.978 33.804 31.823 0.005 0.000 1.057 11 V HN 0.629 nan 8.190 nan 0.000 0.436 12 T N 4.333 118.892 114.554 0.008 0.000 2.856 12 T HA 0.688 4.993 4.350 -0.075 0.000 0.292 12 T C -0.002 174.704 174.700 0.009 0.000 0.980 12 T CA 0.100 62.204 62.100 0.006 0.000 1.091 12 T CB 0.546 69.418 68.868 0.007 0.000 0.936 12 T HN 0.964 nan 8.240 nan 0.000 0.503 13 I N 0.106 120.679 120.570 0.004 0.000 2.846 13 I HA 0.791 4.916 4.170 -0.075 0.000 0.307 13 I C -0.461 175.656 176.117 -0.001 0.000 1.053 13 I CA -1.507 59.797 61.300 0.005 0.000 1.050 13 I CB 2.188 40.189 38.000 0.001 0.000 1.239 13 I HN 0.358 nan 8.210 nan 0.000 0.439 14 R N 4.289 124.790 120.500 0.001 0.000 2.445 14 R HA 0.788 5.084 4.340 -0.075 0.000 0.308 14 R C -1.517 174.776 176.300 -0.011 0.000 0.961 14 R CA -0.702 55.394 56.100 -0.006 0.000 0.862 14 R CB 1.716 32.014 30.300 -0.003 0.000 1.144 14 R HN 0.873 nan 8.270 nan 0.000 0.447 15 I N 3.142 123.699 120.570 -0.022 0.000 2.627 15 I HA 0.294 4.419 4.170 -0.075 0.000 0.288 15 I C 0.056 176.144 176.117 -0.048 0.000 1.202 15 I CA 0.095 61.375 61.300 -0.034 0.000 1.050 15 I CB 1.794 39.770 38.000 -0.041 0.000 1.264 15 I HN 0.876 nan 8.210 nan 0.000 0.429 16 G N 4.694 113.465 108.800 -0.049 0.000 2.249 16 G HA2 -0.151 3.764 3.960 -0.075 0.000 0.273 16 G HA3 -0.151 3.764 3.960 -0.075 0.000 0.273 16 G C 1.003 175.882 174.900 -0.034 0.000 1.036 16 G CA 0.419 45.488 45.100 -0.051 0.000 0.824 16 G HN 2.092 nan 8.290 nan 0.000 0.504 17 G N -1.598 107.187 108.800 -0.024 0.000 2.203 17 G HA2 0.016 3.931 3.960 -0.075 0.000 0.263 17 G HA3 0.016 3.931 3.960 -0.075 0.000 0.263 17 G C 0.248 175.137 174.900 -0.018 0.000 1.012 17 G CA 1.651 46.740 45.100 -0.017 0.000 0.749 17 G HN 2.187 nan 8.290 nan 0.000 0.512 18 Q N -1.014 118.772 119.800 -0.023 0.000 2.451 18 Q HA 0.801 5.096 4.340 -0.075 0.000 0.281 18 Q C -0.513 175.475 176.000 -0.020 0.000 1.099 18 Q CA -1.371 54.420 55.803 -0.021 0.000 0.806 18 Q CB 1.517 30.239 28.738 -0.026 0.000 1.419 18 Q HN 0.246 nan 8.270 nan 0.000 0.427 19 L N 1.780 122.993 121.223 -0.016 0.000 2.289 19 L HA 0.599 4.894 4.340 -0.075 0.000 0.285 19 L C -0.097 176.764 176.870 -0.015 0.000 1.049 19 L CA -0.698 54.135 54.840 -0.012 0.000 0.804 19 L CB 1.094 43.148 42.059 -0.008 0.000 1.195 19 L HN 0.623 nan 8.230 nan 0.000 0.428 20 K N 2.192 122.583 120.400 -0.014 0.000 2.443 20 K HA 0.416 4.691 4.320 -0.075 0.000 0.251 20 K C -1.143 175.450 176.600 -0.010 0.000 0.972 20 K CA -0.829 55.449 56.287 -0.015 0.000 0.833 20 K CB 3.057 35.544 32.500 -0.021 0.000 1.317 20 K HN 0.517 nan 8.250 nan 0.000 0.441 21 E N 0.667 120.861 120.200 -0.010 0.000 2.231 21 E HA 0.578 4.883 4.350 -0.075 0.000 0.277 21 E C -1.536 175.059 176.600 -0.009 0.000 0.999 21 E CA -0.562 55.834 56.400 -0.007 0.000 0.827 21 E CB 1.475 31.171 29.700 -0.006 0.000 1.101 21 E HN 0.639 nan 8.360 nan 0.000 0.393 22 A N 3.519 126.335 122.820 -0.008 0.000 2.606 22 A HA 0.496 4.771 4.320 -0.075 0.000 0.293 22 A C -1.915 175.663 177.584 -0.010 0.000 1.082 22 A CA -0.780 51.251 52.037 -0.010 0.000 0.685 22 A CB 1.294 20.287 19.000 -0.011 0.000 1.284 22 A HN 0.544 nan 8.150 nan 0.000 0.408 23 L N 1.288 122.503 121.223 -0.013 0.000 2.275 23 L HA 0.543 4.838 4.340 -0.075 0.000 0.288 23 L C -0.628 176.232 176.870 -0.017 0.000 1.046 23 L CA -0.289 54.542 54.840 -0.015 0.000 0.805 23 L CB 0.669 42.718 42.059 -0.018 0.000 1.193 23 L HN 0.586 nan 8.230 nan 0.000 0.426 24 L N 5.535 126.747 121.223 -0.019 0.000 2.456 24 L HA 0.244 4.539 4.340 -0.075 0.000 0.277 24 L C -0.006 176.849 176.870 -0.025 0.000 1.124 24 L CA 0.055 54.882 54.840 -0.022 0.000 0.880 24 L CB -0.071 41.973 42.059 -0.025 0.000 1.192 24 L HN 0.637 nan 8.230 nan 0.000 0.463 25 N N 1.652 120.338 118.700 -0.023 0.000 2.623 25 N HA 0.105 4.800 4.740 -0.075 0.000 0.256 25 N C 0.784 176.280 175.510 -0.023 0.000 1.045 25 N CA -0.370 52.665 53.050 -0.025 0.000 0.863 25 N CB 1.367 39.839 38.487 -0.024 0.000 1.182 25 N HN 0.563 nan 8.380 nan 0.000 0.523 26 T N -1.053 113.486 114.554 -0.025 0.000 3.072 26 T HA 0.042 4.348 4.350 -0.075 0.000 0.266 26 T C 1.508 176.196 174.700 -0.020 0.000 1.127 26 T CA 0.802 62.890 62.100 -0.020 0.000 1.107 26 T CB -0.069 68.789 68.868 -0.018 0.000 0.910 26 T HN 0.358 nan 8.240 nan 0.000 0.513 27 G N 0.486 109.270 108.800 -0.026 0.000 2.985 27 G HA2 0.522 4.437 3.960 -0.075 0.000 0.209 27 G HA3 0.522 4.437 3.960 -0.075 0.000 0.209 27 G C 0.366 175.250 174.900 -0.028 0.000 1.165 27 G CA 0.016 45.099 45.100 -0.028 0.000 0.776 27 G HN 0.808 nan 8.290 nan 0.000 0.541 28 A N 0.246 123.052 122.820 -0.023 0.000 2.303 28 A HA 0.558 4.833 4.320 -0.075 0.000 0.320 28 A C 0.557 178.134 177.584 -0.012 0.000 1.192 28 A CA -0.511 51.513 52.037 -0.021 0.000 0.821 28 A CB 1.102 20.090 19.000 -0.021 0.000 1.188 28 A HN 0.012 nan 8.150 nan 0.000 0.492 29 D N 0.855 121.250 120.400 -0.009 0.000 2.144 29 D HA -0.046 4.549 4.640 -0.075 0.000 0.200 29 D C 0.001 176.304 176.300 0.005 0.000 0.978 29 D CA 1.595 55.595 54.000 0.000 0.000 0.833 29 D CB 0.266 41.069 40.800 0.006 0.000 0.961 29 D HN 0.630 nan 8.370 nan 0.000 0.470 30 D N -0.715 119.688 120.400 0.004 0.000 2.450 30 D HA 0.282 4.877 4.640 -0.075 0.000 0.238 30 D C -0.393 175.912 176.300 0.007 0.000 1.020 30 D CA -0.344 53.664 54.000 0.012 0.000 1.010 30 D CB 1.601 42.413 40.800 0.019 0.000 1.342 30 D HN -0.271 nan 8.370 nan 0.000 0.530 31 T N 0.527 115.090 114.554 0.014 0.000 2.767 31 T HA 0.477 4.783 4.350 -0.075 0.000 0.284 31 T C -0.243 174.465 174.700 0.013 0.000 0.973 31 T CA -0.507 61.599 62.100 0.010 0.000 0.996 31 T CB 0.945 69.821 68.868 0.014 0.000 0.927 31 T HN 0.049 nan 8.240 nan 0.000 0.456 32 V N 5.350 125.265 119.914 0.002 0.000 2.483 32 V HA 0.542 4.618 4.120 -0.075 0.000 0.297 32 V C -0.646 175.442 176.094 -0.009 0.000 1.027 32 V CA -0.943 61.357 62.300 -0.000 0.000 0.855 32 V CB 1.613 33.432 31.823 -0.007 0.000 0.995 32 V HN 0.716 nan 8.190 nan 0.000 0.424 33 I N 3.346 123.909 120.570 -0.013 0.000 2.569 33 I HA 0.426 4.551 4.170 -0.075 0.000 0.296 33 I C 0.641 176.740 176.117 -0.031 0.000 1.028 33 I CA -0.663 60.623 61.300 -0.024 0.000 1.082 33 I CB 2.102 40.082 38.000 -0.035 0.000 1.264 33 I HN 0.905 nan 8.210 nan 0.000 0.429 34 E N 3.773 123.954 120.200 -0.032 0.000 2.461 34 E HA -0.022 4.283 4.350 -0.075 0.000 0.263 34 E C -0.284 176.289 176.600 -0.045 0.000 1.143 34 E CA -0.358 56.021 56.400 -0.034 0.000 0.994 34 E CB 0.656 30.338 29.700 -0.029 0.000 0.973 34 E HN 0.432 nan 8.360 nan 0.000 0.457 38 L N 1.930 122.982 121.223 -0.286 0.000 2.401 38 L HA 0.667 4.963 4.340 -0.075 0.000 0.266 38 L C -2.120 174.659 176.870 -0.151 0.000 0.991 38 L CA -1.620 52.994 54.840 -0.377 0.000 0.818 38 L CB 2.308 43.815 42.059 -0.919 0.000 1.321 38 L HN 0.285 nan 8.230 nan 0.000 0.413 39 P HA 0.610 nan 4.420 nan 0.000 0.276 39 P C -0.156 177.275 177.300 0.218 0.000 1.252 39 P CA -0.034 63.125 63.100 0.098 0.000 0.802 39 P CB 1.089 32.821 31.700 0.054 0.000 1.035 43 K N 1.475 121.913 120.400 0.064 0.000 2.270 43 K HA 0.553 4.828 4.320 -0.075 0.000 0.255 43 K C -2.663 174.086 176.600 0.248 0.000 0.936 43 K CA -1.797 54.513 56.287 0.039 0.000 0.809 43 K CB 2.140 34.644 32.500 0.006 0.000 1.131 43 K HN -0.158 nan 8.250 nan 0.000 0.427 44 P HA 0.077 nan 4.420 nan 0.000 0.271 44 P C -0.956 176.421 177.300 0.129 0.000 1.216 44 P CA -0.218 63.036 63.100 0.258 0.000 0.771 44 P CB 0.724 32.546 31.700 0.203 0.000 0.864 48 G N 0.499 109.095 108.800 -0.340 0.000 2.453 48 G HA2 0.853 4.768 3.960 -0.075 0.000 0.323 48 G HA3 0.853 4.768 3.960 -0.075 0.000 0.323 48 G C -0.678 173.946 174.900 -0.460 0.000 1.198 48 G CA -0.425 44.114 45.100 -0.935 0.000 0.959 48 G HN 1.206 nan 8.290 nan 0.000 0.482 49 G N -0.527 108.020 108.800 -0.421 0.000 2.975 49 G HA2 0.427 4.342 3.960 -0.075 0.000 0.291 49 G HA3 0.427 4.342 3.960 -0.075 0.000 0.291 49 G C 0.492 175.278 174.900 -0.190 0.000 1.334 49 G CA -0.410 44.555 45.100 -0.225 0.000 0.843 49 G HN 0.601 nan 8.290 nan 0.000 0.548 50 I N 0.577 121.076 120.570 -0.118 0.000 2.335 50 I HA 0.029 4.154 4.170 -0.075 0.000 0.251 50 I C 2.298 178.370 176.117 -0.075 0.000 1.129 50 I CA 2.406 63.655 61.300 -0.085 0.000 1.402 50 I CB -0.068 37.897 38.000 -0.059 0.000 1.069 50 I HN 0.491 nan 8.210 nan 0.000 0.424 51 G N -1.197 107.556 108.800 -0.079 0.000 2.921 51 G HA2 0.536 4.452 3.960 -0.075 0.000 0.213 51 G HA3 0.536 4.452 3.960 -0.075 0.000 0.213 51 G C 0.676 175.554 174.900 -0.036 0.000 1.143 51 G CA 0.451 45.523 45.100 -0.046 0.000 0.764 51 G HN 0.775 nan 8.290 nan 0.000 0.542 52 G N -0.896 107.850 108.800 -0.090 0.000 2.302 52 G HA2 0.257 4.172 3.960 -0.075 0.000 0.264 52 G HA3 0.257 4.172 3.960 -0.075 0.000 0.264 52 G C -1.584 173.196 174.900 -0.200 0.000 1.335 52 G CA -1.072 44.008 45.100 -0.034 0.000 0.982 52 G HN 0.118 nan 8.290 nan 0.000 0.473 53 F N 0.972 120.922 119.950 0.001 0.000 2.480 53 F HA 0.788 5.321 4.527 0.010 0.000 0.329 53 F C 0.928 176.729 175.800 0.001 0.000 1.091 53 F CA -0.565 57.436 58.000 0.002 0.000 0.972 53 F CB 1.899 40.901 39.000 0.004 0.000 1.150 53 F HN 0.615 nan 8.300 nan 0.000 0.467 54 I N -0.751 119.905 120.570 0.143 0.000 2.957 54 I HA 0.628 4.753 4.170 -0.075 0.000 0.310 54 I C -1.274 174.904 176.117 0.101 0.000 1.063 54 I CA -1.183 60.172 61.300 0.093 0.000 1.033 54 I CB 2.199 40.218 38.000 0.032 0.000 1.230 54 I HN 0.406 nan 8.210 nan 0.000 0.447 55 K N 3.242 123.682 120.400 0.067 0.000 2.172 55 K HA 0.621 4.896 4.320 -0.075 0.000 0.276 55 K C -0.651 175.962 176.600 0.022 0.000 1.013 55 K CA -0.631 55.689 56.287 0.056 0.000 0.913 55 K CB 1.894 34.424 32.500 0.050 0.000 1.055 55 K HN 0.579 nan 8.250 nan 0.000 0.461 56 V N -0.411 119.516 119.914 0.021 0.000 3.102 56 V HA 0.565 4.641 4.120 -0.075 0.000 0.312 56 V C -0.774 175.290 176.094 -0.051 0.000 1.135 56 V CA -1.384 60.903 62.300 -0.021 0.000 1.022 56 V CB 1.892 33.719 31.823 0.006 0.000 1.056 56 V HN 0.661 nan 8.190 nan 0.000 0.436 57 R N 1.686 122.090 120.500 -0.161 0.000 2.229 57 R HA 0.453 4.748 4.340 -0.075 0.000 0.328 57 R C -0.509 175.746 176.300 -0.075 0.000 1.009 57 R CA -0.358 55.584 56.100 -0.263 0.000 0.864 57 R CB 1.476 31.282 30.300 -0.825 0.000 1.085 57 R HN 0.880 nan 8.270 nan 0.000 0.453 58 Q N 3.593 123.394 119.800 0.001 0.000 2.331 58 Q HA 0.176 4.472 4.340 -0.075 0.000 0.257 58 Q C -1.396 174.566 176.000 -0.065 0.000 0.957 58 Q CA -0.466 55.355 55.803 0.029 0.000 0.923 58 Q CB 0.691 29.464 28.738 0.058 0.000 1.212 58 Q HN 0.508 nan 8.270 nan 0.000 0.443 59 Y N 2.593 122.958 120.300 0.109 0.000 2.331 59 Y HA 0.293 4.799 4.550 -0.073 0.000 0.338 59 Y C -0.172 175.771 175.900 0.071 0.000 0.992 59 Y CA -0.738 57.426 58.100 0.107 0.000 1.121 59 Y CB 1.338 39.846 38.460 0.080 0.000 1.184 59 Y HN 0.593 nan 8.280 nan 0.000 0.469 60 D N 2.527 123.039 120.400 0.186 0.000 2.277 60 D HA 0.163 4.758 4.640 -0.075 0.000 0.250 60 D C -0.217 176.150 176.300 0.111 0.000 1.032 60 D CA -0.192 53.880 54.000 0.120 0.000 0.947 60 D CB 1.020 41.866 40.800 0.077 0.000 1.159 60 D HN 0.450 nan 8.370 nan 0.000 0.460 61 Q N 0.173 120.020 119.800 0.079 0.000 2.451 61 Q HA -0.171 4.124 4.340 -0.075 0.000 0.305 61 Q C -0.581 175.456 176.000 0.062 0.000 1.345 61 Q CA 0.624 56.463 55.803 0.061 0.000 0.854 61 Q CB -1.195 27.574 28.738 0.052 0.000 1.162 61 Q HN 0.389 nan 8.270 nan 0.000 0.440 62 I N 1.309 121.917 120.570 0.063 0.000 2.325 62 I HA 0.262 4.387 4.170 -0.075 0.000 0.291 62 I C -1.838 174.294 176.117 0.026 0.000 1.019 62 I CA -2.488 58.838 61.300 0.043 0.000 1.302 62 I CB 0.793 38.813 38.000 0.034 0.000 1.401 62 I HN -0.118 nan 8.210 nan 0.000 0.485 63 P HA 0.240 nan 4.420 nan 0.000 0.271 63 P C -0.788 176.516 177.300 0.007 0.000 1.216 63 P CA -0.059 63.049 63.100 0.014 0.000 0.771 63 P CB 0.870 32.576 31.700 0.010 0.000 0.864 64 V N 2.767 122.688 119.914 0.012 0.000 2.733 64 V HA 0.303 4.378 4.120 -0.075 0.000 0.306 64 V C -0.257 175.848 176.094 0.020 0.000 1.084 64 V CA -0.600 61.706 62.300 0.010 0.000 0.905 64 V CB 2.097 33.926 31.823 0.010 0.000 1.010 64 V HN 0.454 nan 8.190 nan 0.000 0.424 65 E N 3.828 124.039 120.200 0.018 0.000 2.133 65 E HA 0.715 5.020 4.350 -0.075 0.000 0.274 65 E C -1.169 175.455 176.600 0.040 0.000 0.930 65 E CA -0.338 56.081 56.400 0.030 0.000 0.770 65 E CB 1.354 31.065 29.700 0.017 0.000 1.104 65 E HN 0.608 nan 8.360 nan 0.000 0.403 69 H N 1.186 120.257 119.070 0.002 0.000 2.467 69 H HA 0.592 5.103 4.556 -0.075 0.000 0.326 69 H C -0.137 175.192 175.328 0.002 0.000 1.094 69 H CA -0.094 55.956 56.048 0.003 0.000 1.253 69 H CB 1.382 31.146 29.762 0.003 0.000 1.439 69 H HN -0.033 nan 8.280 nan 0.000 0.479 70 K N 1.964 122.406 120.400 0.071 0.000 2.234 70 K HA 0.696 4.971 4.320 -0.075 0.000 0.282 70 K C -0.656 175.977 176.600 0.055 0.000 1.039 70 K CA -0.577 55.737 56.287 0.045 0.000 0.928 70 K CB 1.348 33.858 32.500 0.015 0.000 1.039 70 K HN 0.650 nan 8.250 nan 0.000 0.470 71 A N 3.400 126.245 122.820 0.043 0.000 2.515 71 A HA 0.760 5.035 4.320 -0.075 0.000 0.296 71 A C -1.073 176.528 177.584 0.028 0.000 1.094 71 A CA -0.815 51.244 52.037 0.037 0.000 0.718 71 A CB 0.997 20.018 19.000 0.036 0.000 1.307 71 A HN 0.692 nan 8.150 nan 0.000 0.408 72 I N 1.255 121.842 120.570 0.028 0.000 2.531 72 I HA 0.606 4.732 4.170 -0.075 0.000 0.283 72 I C 0.336 176.472 176.117 0.032 0.000 1.083 72 I CA -0.092 61.224 61.300 0.028 0.000 1.071 72 I CB 1.915 39.931 38.000 0.026 0.000 1.210 72 I HN 0.965 nan 8.210 nan 0.000 0.450 73 G N 3.164 111.986 108.800 0.037 0.000 2.561 73 G HA2 0.383 4.298 3.960 -0.075 0.000 0.310 73 G HA3 0.383 4.298 3.960 -0.075 0.000 0.310 73 G C -1.234 173.698 174.900 0.055 0.000 1.292 73 G CA -0.424 44.701 45.100 0.041 0.000 0.811 73 G HN 0.239 nan 8.290 nan 0.000 0.482 74 T N 0.424 115.013 114.554 0.057 0.000 2.851 74 T HA 0.500 4.805 4.350 -0.075 0.000 0.298 74 T C -0.208 174.538 174.700 0.077 0.000 0.977 74 T CA 0.096 62.242 62.100 0.077 0.000 1.126 74 T CB 1.156 70.063 68.868 0.065 0.000 0.916 74 T HN 0.495 nan 8.240 nan 0.000 0.529 75 V N 5.271 125.252 119.914 0.112 0.000 2.531 75 V HA 0.440 4.515 4.120 -0.075 0.000 0.301 75 V C -0.186 175.998 176.094 0.149 0.000 1.034 75 V CA -0.908 61.450 62.300 0.096 0.000 0.865 75 V CB 1.687 33.544 31.823 0.057 0.000 0.995 75 V HN 0.716 nan 8.190 nan 0.000 0.424 76 L N 4.829 126.110 121.223 0.096 0.000 2.307 76 L HA 0.681 4.976 4.340 -0.075 0.000 0.282 76 L C -0.627 176.285 176.870 0.070 0.000 1.051 76 L CA -0.784 54.112 54.840 0.094 0.000 0.804 76 L CB 1.818 43.908 42.059 0.052 0.000 1.197 76 L HN 0.334 nan 8.230 nan 0.000 0.431 77 V N 1.994 121.951 119.914 0.072 0.000 2.409 77 V HA 0.919 4.994 4.120 -0.075 0.000 0.291 77 V C 0.334 176.402 176.094 -0.043 0.000 1.020 77 V CA -0.226 62.080 62.300 0.011 0.000 0.848 77 V CB 1.305 33.142 31.823 0.024 0.000 0.990 77 V HN 1.011 nan 8.190 nan 0.000 0.430 78 G N 5.115 113.890 108.800 -0.042 0.000 2.428 78 G HA2 0.447 4.363 3.960 -0.075 0.000 0.304 78 G HA3 0.447 4.363 3.960 -0.075 0.000 0.304 78 G C -3.111 171.768 174.900 -0.035 0.000 1.303 78 G CA -0.559 44.513 45.100 -0.048 0.000 0.825 78 G HN 0.373 nan 8.290 nan 0.000 0.484 79 P HA 0.155 nan 4.420 nan 0.000 0.238 79 P C 0.400 177.688 177.300 -0.020 0.000 1.714 79 P CA 0.321 63.407 63.100 -0.022 0.000 0.908 79 P CB -0.335 31.355 31.700 -0.016 0.000 1.893 80 T N 1.997 116.537 114.554 -0.022 0.000 2.907 80 T HA 0.209 4.514 4.350 -0.075 0.000 0.298 80 T C -0.862 173.825 174.700 -0.022 0.000 1.017 80 T CA -1.523 60.562 62.100 -0.023 0.000 1.118 80 T CB 0.425 69.279 68.868 -0.024 0.000 0.948 80 T HN 0.092 nan 8.240 nan 0.000 0.531 81 P HA 0.118 nan 4.420 nan 0.000 0.223 81 P C -0.298 176.991 177.300 -0.019 0.000 1.151 81 P CA 0.417 63.506 63.100 -0.019 0.000 0.787 81 P CB 0.206 31.894 31.700 -0.020 0.000 0.788 82 V N 0.751 120.653 119.914 -0.020 0.000 2.733 82 V HA 0.219 4.294 4.120 -0.075 0.000 0.306 82 V C -0.404 175.678 176.094 -0.020 0.000 1.084 82 V CA -1.066 61.223 62.300 -0.019 0.000 0.905 82 V CB 1.932 33.743 31.823 -0.019 0.000 1.010 82 V HN -0.101 nan 8.190 nan 0.000 0.424 83 N N 4.969 123.658 118.700 -0.018 0.000 2.483 83 N HA 0.401 5.096 4.740 -0.075 0.000 0.264 83 N C -0.440 175.060 175.510 -0.017 0.000 1.197 83 N CA 0.161 53.200 53.050 -0.018 0.000 0.927 83 N CB 0.854 39.331 38.487 -0.018 0.000 1.065 83 N HN 0.790 nan 8.380 nan 0.000 0.461 84 I N -1.176 119.385 120.570 -0.016 0.000 2.582 84 I HA 0.499 4.624 4.170 -0.075 0.000 0.292 84 I C -0.833 175.277 176.117 -0.012 0.000 1.066 84 I CA -0.993 60.297 61.300 -0.016 0.000 1.053 84 I CB 1.895 39.884 38.000 -0.019 0.000 1.241 84 I HN 0.050 nan 8.210 nan 0.000 0.421 85 I N 4.924 125.487 120.570 -0.011 0.000 2.312 85 I HA 0.484 4.609 4.170 -0.075 0.000 0.290 85 I C 0.875 176.987 176.117 -0.009 0.000 1.008 85 I CA 0.124 61.419 61.300 -0.008 0.000 1.226 85 I CB 0.739 38.733 38.000 -0.009 0.000 1.371 85 I HN 0.905 nan 8.210 nan 0.000 0.468 86 G N 5.679 114.476 108.800 -0.005 0.000 2.568 86 G HA2 0.397 4.312 3.960 -0.075 0.000 0.293 86 G HA3 0.397 4.312 3.960 -0.075 0.000 0.293 86 G C 0.837 175.736 174.900 -0.003 0.000 1.347 86 G CA -0.521 44.575 45.100 -0.006 0.000 1.039 86 G HN 0.563 nan 8.290 nan 0.000 0.523 87 R N 0.141 120.640 120.500 -0.003 0.000 2.152 87 R HA -0.125 4.171 4.340 -0.075 0.000 0.232 87 R C 2.402 178.704 176.300 0.004 0.000 1.117 87 R CA 1.345 57.445 56.100 -0.001 0.000 0.981 87 R CB -0.149 30.151 30.300 -0.000 0.000 0.870 87 R HN 0.696 nan 8.270 nan 0.000 0.451 88 N N 1.295 120.000 118.700 0.008 0.000 2.149 88 N HA -0.200 4.495 4.740 -0.075 0.000 0.188 88 N C 1.528 177.047 175.510 0.014 0.000 1.019 88 N CA 1.520 54.578 53.050 0.014 0.000 0.857 88 N CB -0.265 38.234 38.487 0.019 0.000 0.997 88 N HN 0.300 nan 8.380 nan 0.000 0.426 89 L N -0.218 121.011 121.223 0.011 0.000 2.357 89 L HA 0.209 4.504 4.340 -0.075 0.000 0.211 89 L C 2.476 179.348 176.870 0.004 0.000 1.075 89 L CA 0.009 54.856 54.840 0.012 0.000 0.830 89 L CB -0.197 41.870 42.059 0.013 0.000 0.996 89 L HN -0.018 nan 8.230 nan 0.000 0.467 90 L N 0.291 121.511 121.223 -0.004 0.000 2.079 90 L HA -0.198 4.097 4.340 -0.075 0.000 0.210 90 L C 2.841 179.704 176.870 -0.012 0.000 1.081 90 L CA 1.993 56.824 54.840 -0.014 0.000 0.752 90 L CB -1.082 40.967 42.059 -0.017 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.356 111.196 114.554 -0.003 0.000 2.833 91 T HA -0.228 4.077 4.350 -0.075 0.000 0.269 91 T C 1.754 176.458 174.700 0.006 0.000 1.054 91 T CA 1.015 63.115 62.100 0.000 0.000 1.135 91 T CB -0.313 68.557 68.868 0.005 0.000 0.869 91 T HN 0.394 nan 8.240 nan 0.000 0.466 92 Q N 0.976 120.782 119.800 0.011 0.000 2.226 92 Q HA 0.058 4.353 4.340 -0.075 0.000 0.204 92 Q C 2.340 178.359 176.000 0.031 0.000 0.975 92 Q CA 1.400 57.216 55.803 0.022 0.000 0.866 92 Q CB -0.461 28.292 28.738 0.026 0.000 0.915 92 Q HN 0.858 nan 8.270 nan 0.000 0.440 93 I N -3.618 116.962 120.570 0.017 0.000 3.883 93 I HA 0.343 4.469 4.170 -0.075 0.000 0.326 93 I C 0.797 176.897 176.117 -0.028 0.000 1.283 93 I CA 0.155 61.462 61.300 0.013 0.000 1.161 93 I CB -0.258 37.719 38.000 -0.037 0.000 1.012 93 I HN 0.059 nan 8.210 nan 0.000 0.421 97 L N 1.650 122.886 121.223 0.023 0.000 2.322 97 L HA 0.656 4.951 4.340 -0.075 0.000 0.279 97 L C -0.073 176.842 176.870 0.075 0.000 1.036 97 L CA -0.900 53.976 54.840 0.059 0.000 0.807 97 L CB 1.164 43.279 42.059 0.094 0.000 1.226 97 L HN 0.652 nan 8.230 nan 0.000 0.433 98 N N 3.228 121.995 118.700 0.111 0.000 2.310 98 N HA 0.621 5.316 4.740 -0.075 0.000 0.292 98 N C -1.283 174.349 175.510 0.204 0.000 1.049 98 N CA -0.296 52.795 53.050 0.069 0.000 0.849 98 N CB 2.843 41.344 38.487 0.022 0.000 1.532 98 N HN 0.416 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.482 4.527 -0.075 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574